2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-([1,2,4]triazolo[4,3-a]pyrazin-5-yloxymethyl)piperidin-1-yl]ethyl]-6-fluorobenzamide

C24H23ClF3N7O2S — CID 164517794

IUPAC2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-([1,2,4]triazolo[4,3-a]pyrazin-5-yloxymethyl)piperidin-1-yl]ethyl]-6-fluorobenzamide
SMILESO=C(NCC(c1scnc1C(F)F)N1CCC(COc2cncc3nncn23)CC1)c1c(F)cccc1Cl
InChIInChI=1S/C24H23ClF3N7O2S/c25-15-2-1-3-16(26)20(15)24(36)30-8-17(22-21(23(27)28)31-13-38-22)34-6-4-14(5-7-34)11-37-19-10-29-9-18-33-32-12-35(18)19/h1-3,9-10,12-14,17,23H,4-8,11H2,(H,30,36)
InChIKeyBQZRCOCOGXOENV-UHFFFAOYSA-N
MW566.01 g/mol
LogP4.57
Rot. Bonds9

About 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-([1,2,4]triazolo[4,3-a]pyrazin-5-yloxymethyl)piperidin-1-yl]ethyl]-6-fluorobenzamide

2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-([1,2,4]triazolo[4,3-a]pyrazin-5-yloxymethyl)piperidin-1-yl]ethyl]-6-fluorobenzamide (PubChem CID 164517794) has the molecular formula C24H23ClF3N7O2S and a molecular weight of 566.01 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-([1,2,4]triazolo[4,3-a]pyrazin-5-yloxymethyl)piperidin-1-yl]ethyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-([1,2,4]triazolo[4,3-a]pyrazin-5-yloxymethyl)piperidin-1-yl]ethyl]-6-fluorobenzamide
PubChem CID164517794
Molecular FormulaC24H23ClF3N7O2S
Molecular Weight566.01 g/mol
Exact Mass565.13
IUPAC Name2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-([1,2,4]triazolo[4,3-a]pyrazin-5-yloxymethyl)piperidin-1-yl]ethyl]-6-fluorobenzamide
SMILESO=C(NCC(c1scnc1C(F)F)N1CCC(COc2cncc3nncn23)CC1)c1c(F)cccc1Cl
InChIInChI=1S/C24H23ClF3N7O2S/c25-15-2-1-3-16(26)20(15)24(36)30-8-17(22-21(23(27)28)31-13-38-22)34-6-4-14(5-7-34)11-37-19-10-29-9-18-33-32-12-35(18)19/h1-3,9-10,12-14,17,23H,4-8,11H2,(H,30,36)
InChIKeyBQZRCOCOGXOENV-UHFFFAOYSA-N
XLogP4.57
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.01
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-([1,2,4]triazolo[4,3-a]pyrazin-5-yloxymethyl)piperidin-1-yl]ethyl]-6-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-([1,2,4]triazolo[4,3-a]pyrazin-5-yloxymethyl)piperidin-1-yl]ethyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-([1,2,4]triazolo[4,3-a]pyrazin-5-yloxymethyl)piperidin-1-yl]ethyl]-6-fluorobenzamide (CID 164517794) is 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-([1,2,4]triazolo[4,3-a]pyrazin-5-yloxymethyl)piperidin-1-yl]ethyl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-([1,2,4]triazolo[4,3-a]pyrazin-5-yloxymethyl)piperidin-1-yl]ethyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-([1,2,4]triazolo[4,3-a]pyrazin-5-yloxymethyl)piperidin-1-yl]ethyl]-6-fluorobenzamide is O=C(NCC(c1scnc1C(F)F)N1CCC(COc2cncc3nncn23)CC1)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-([1,2,4]triazolo[4,3-a]pyrazin-5-yloxymethyl)piperidin-1-yl]ethyl]-6-fluorobenzamide?
The InChIKey is BQZRCOCOGXOENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N7O2S/c25-15-2-1-3-16(26)20(15)24(36)30-8-17(22-21(23(27)28)31-13-38-22)34-6-4-14(5-7-34)11-37-19-10-29-9-18-33-32-12-35(18)19/h1-3,9-10,12-14,17,23H,4-8,11H2,(H,30,36).
What are the key properties of 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-([1,2,4]triazolo[4,3-a]pyrazin-5-yloxymethyl)piperidin-1-yl]ethyl]-6-fluorobenzamide?
2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-([1,2,4]triazolo[4,3-a]pyrazin-5-yloxymethyl)piperidin-1-yl]ethyl]-6-fluorobenzamide has a molecular weight of 566.01 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-([1,2,4]triazolo[4,3-a]pyrazin-5-yloxymethyl)piperidin-1-yl]ethyl]-6-fluorobenzamide is sourced from PubChem (CID 164517794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).